N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide

C29H28F5N5O3S — CID 71667404

About N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide

N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 71667404) has the molecular formula C29H28F5N5O3S and a molecular weight of 621.63 g/mol. Its IUPAC name is N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

• Compound Name: N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide
• PubChem CID: 71667404
• Molecular Formula: C29H28F5N5O3S
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.18
• IUPAC Name: N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide
• SMILES: COCCOCc1cc(C(=O)Nc2cc(-n3ccn4nc(-c5cccnc5)cc34)c(C)cc2C)cc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C29H28F5N5O3S/c1-19-11-20(2)27(38-7-8-39-28(38)16-26(37-39)22-5-4-6-35-17-22)15-25(19)36-29(40)23-12-21(18-42-10-9-41-3)13-24(14-23)43(30,31,32,33)34/h4-8,11-17H,9-10,18H2,1-3H3,(H,36,40)
• InChIKey: SGIDHWKWFGMQTI-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide?

The IUPAC name of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide (CID 71667404) is N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide.

What is the SMILES notation for N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide?

The canonical SMILES for N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide is COCCOCc1cc(C(=O)Nc2cc(-n3ccn4nc(-c5cccnc5)cc34)c(C)cc2C)cc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide?

The InChIKey is SGIDHWKWFGMQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O3S/c1-19-11-20(2)27(38-7-8-39-28(38)16-26(37-39)22-5-4-6-35-17-22)15-25(19)36-29(40)23-12-21(18-42-10-9-41-3)13-24(14-23)43(30,31,32,33)34/h4-8,11-17H,9-10,18H2,1-3H3,(H,36,40).

What are the key properties of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide?

N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 621.63 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(2-methoxyethoxymethyl)-5-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 71667404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).